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VITASM-ZINC04705379

 MMsINC code: MMs03959490
Type: Neutral
Formula: C16H11BrN2O2
SMILES:   Brc1cc(NC(=O)\C(=C\c2ccccc2O)\C#N)ccc1
InChI:   InChI=1/C16H11BrN2O2/c17-13-5-3-6-14(9-13)19-16(21)12(10-18)8-11-4-1-2-7-15(11)20/h1-9,20H,(H,19,21)/b12-8+

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Potential Energy
Epot(MMFF94)=76.5037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.18 g/mol  logS: -4.97609  SlogP: 3.70038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478167  Sterimol/B1: 3.14107  Sterimol/B2: 3.46062  Sterimol/B3: 4.31072
  Sterimol/B4: 5.74053  Sterimol/L: 16.5077 
 
 Surface and Volume Properties
  Accessible surface: 537.857  Positive charged surface: 238.635  Negative charged surface: 299.223  Volume: 281.25
  Hydrophobic surface: 399.668  Hydrophilic surface: 138.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.